(6As)-Actinodaphnine
PubChem CID: 16215788
Connections displayed (default: 10).
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| Compound Synonyms | (6As)-Actinodaphnine, CHEMBL1258056 |
|---|---|
| Topological Polar Surface Area | 97.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H18F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJHFMIMJGXQEOR-YDALLXLXSA-N |
| Fcsp3 | 0.35 |
| Logs | -2.107 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.628 |
| Compound Name | (6As)-Actinodaphnine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 425.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.109 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 425.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3216258 |
| Inchi | InChI=1S/C18H17NO4.C2HF3O2/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15, 3-2(4,5)1(6)7/h5-7,12,19-20H,2-4,8H2,1H3, (H,6,7)/t12-, /m0./s1 |
| Smiles | COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O.C(=O)(C(F)(F)F)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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